(3S)-3-[6-[(3R)-3-(3,5-dichloro-2-pyridinyl)-4,4,4-trifluorobutanoyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H16Cl2F3N3O4 — CID 158699442

About (3S)-3-[6-[(3R)-3-(3,5-dichloro-2-pyridinyl)-4,4,4-trifluorobutanoyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[(3R)-3-(3,5-dichloro-2-pyridinyl)-4,4,4-trifluorobutanoyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 158699442) has the molecular formula C22H16Cl2F3N3O4 and a molecular weight of 514.29 g/mol. Its IUPAC name is (3S)-3-[6-[(3R)-3-(3,5-dichloro-2-pyridinyl)-4,4,4-trifluorobutanoyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[(3R)-3-(3,5-dichloro-2-pyridinyl)-4,4,4-trifluorobutanoyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 158699442
• Molecular Formula: C22H16Cl2F3N3O4
• Molecular Weight: 514.29 g/mol
• Exact Mass: 513.05
• IUPAC Name: (3S)-3-[6-[(3R)-3-(3,5-dichloro-2-pyridinyl)-4,4,4-trifluorobutanoyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](N2Cc3cc(C(=O)C[C@H](c4ncc(Cl)cc4Cl)C(F)(F)F)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C22H16Cl2F3N3O4/c23-12-6-15(24)19(28-8-12)14(22(25,26)27)7-17(31)10-1-2-13-11(5-10)9-30(21(13)34)16-3-4-18(32)29-20(16)33/h1-2,5-6,8,14,16H,3-4,7,9H2,(H,29,32,33)/t14-,16+/m1/s1
• InChIKey: IHIWJOOFAZULBU-ZBFHGGJFSA-N
• XLogP: 4.07
• TPSA: 96.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.29
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[(3R)-3-(3,5-dichloro-2-pyridinyl)-4,4,4-trifluorobutanoyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[(3R)-3-(3,5-dichloro-2-pyridinyl)-4,4,4-trifluorobutanoyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 158699442) is (3S)-3-[6-[(3R)-3-(3,5-dichloro-2-pyridinyl)-4,4,4-trifluorobutanoyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[(3R)-3-(3,5-dichloro-2-pyridinyl)-4,4,4-trifluorobutanoyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[(3R)-3-(3,5-dichloro-2-pyridinyl)-4,4,4-trifluorobutanoyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc(C(=O)C[C@H](c4ncc(Cl)cc4Cl)C(F)(F)F)ccc3C2=O)C(=O)N1.

What is the InChIKey of (3S)-3-[6-[(3R)-3-(3,5-dichloro-2-pyridinyl)-4,4,4-trifluorobutanoyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IHIWJOOFAZULBU-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H16Cl2F3N3O4/c23-12-6-15(24)19(28-8-12)14(22(25,26)27)7-17(31)10-1-2-13-11(5-10)9-30(21(13)34)16-3-4-18(32)29-20(16)33/h1-2,5-6,8,14,16H,3-4,7,9H2,(H,29,32,33)/t14-,16+/m1/s1.

What are the key properties of (3S)-3-[6-[(3R)-3-(3,5-dichloro-2-pyridinyl)-4,4,4-trifluorobutanoyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[(3R)-3-(3,5-dichloro-2-pyridinyl)-4,4,4-trifluorobutanoyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 514.29 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[(3R)-3-(3,5-dichloro-2-pyridinyl)-4,4,4-trifluorobutanoyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 158699442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).